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NESC9819 HCT.

HCT, Time Dependent 1-D Gas Hydrodynamics, Chemical Kinetics, Chemical Transport

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1. NAME OR DESIGNATION OF PROGRAM:  HCT.
(Hydrodynamics, Chemistry and Transport).
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2. COMPUTERS
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Program name Package id Status Status date
HCT NESC9819/01 Tested 25-NOV-1985

Machines used:

Package ID Orig. computer Test computer
NESC9819/01 CDC 7600 CDC CYBER 740
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3. DESCRIPTION OF PROGRAM OR FUNCTION

HCT is a general program for calculating time-dependent problems involving one-dimensional gas hydrodynamics, transport, and detailed chemical kinetics. It is capable of modeling in detail one-dimensional time-dependent combustion phenomena of gases. The physical processes modeled are chemical reactions, thermal conduction, species diffusion, and hydrodynamics. Problem initialization is by input deck; output available includes a complete set of general line printer edits.
The basic difference equations allow one to efficiently calculate stiff kinetics systems and systems evolving slowly compared to sound transit times. Hydrodynamics calculation may be done in either a Lagrange or Eulerian framework. An option gives a variable spatial mesh with high resolution in areas of high-temperature gradients.
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4. METHOD OF SOLUTION

For maximum robustness, the implicitly differenced hydrodynamics, transport, and kinetics equations are solved simultaneously using a generalized Newton iteration scheme. This method requires the inversion of a block tridiagonal matrix with block size proportional to the number of species. Optimized assembly language matrix-manipulation routines which take advantage  of the CDC7600 pipeline architecture are included.
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5. RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM:
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6. TYPICAL RUNNING TIME

A typical calculation is the ignition of a methane-air mixture and its evolution to a steady-state laminar flame. Using 15 species and 45 elementary reactions, this problem requires 5-10 minutes of CP time.
NESC9819/01
NEA-DB executed the test cases included in this package on a CDC CYBER 740. CPU times required were: 20 seconds (CHEMDAT); 1112 seconds (HCT with MXCYCLE=40).
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7. UNUSUAL FEATURES OF THE PROGRAM:
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8. RELATED AND AUXILIARY PROGRAMS

A preprocessor, CHEMDAT, used to generate the HCT input file, CDAT, which contains reaction data for  use in the problem, is provided.
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9. STATUS
Package ID Status date Status
NESC9819/01 25-NOV-1985 Tested at NEADB
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10. REFERENCES

- A.C. Hindmarsh, L.J. Sloan, K.W. Fong, and G.H. Rodrigue
  DEC/SOL: Solution of Dense Systems of Linear Algebraic Equations,
  UCID-30137, June 24, 1976.
- C.K. Westbrook and L.L. Chase
  Chemical Kinetics and Thermochemical Data for Combustion
  Applications,
  UCID-17833, April 30, 1978.
NESC9819/01, included references:
- C.M. Lund:
  HCT - A General Computer Program for Calculating Time-Dependent
  Phenomena Involving One-Dimensional Hydrodynamics, Transport,
  and Detailed Chemical Kinetics.
  UCRL-52504 (August 2, 1978)
- Author's Notes on HCT Implementation.
  NESC Note 84-53  (August 21, 1984)
- W.S. Derby, J.T. Engle, J.T. Martin:
  LRLTRAN Language used with the CHAT and CIVIC compilers
  LCSD-302, Rev. 1 (1 June 1982)
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11. MACHINE REQUIREMENTS

100,000 words of memory are required on the CDC7600 for a case using 15 species and 45 elementary reactions. Graphics output is generated with a postprocessor which reads dumps  produced during an HCT run. It uses the LLNL computing environment DISPLAY software to produce hardcopy graphs or 16mm movies in either color or black-and-white. The DISPLAY package software is not included.
NESC9819/01
Main storage requirements on CDC CYBER 740 for running  the test cases are: 110,600 (octal) words for CHEMDAT; 166,600 (octal) words for HCT.
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12. PROGRAMMING LANGUAGE(S) USED
Package ID Computer language
NESC9819/01 LLNL-FORTRAN
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13. OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED:
NOS 1.4 531 (CDC CYBER 740).
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14. OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS:
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15. NAME AND ESTABLISHMENT OF AUTHORS

         C.M. Lund , C.K. Westbrook*
         Lawrence Livermore National Laboratory
         P.O. Box 808
         Livermore, California 94550
* Contact
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16. MATERIAL AVAILABLE
NESC9819/01
File name File description Records
NESC9819_01.001 information file 73
NESC9819_01.002 job control cards 18
NESC9819_01.003 CHEMDAT source program 3445
NESC9819_01.004 HCT source program 9672
NESC9819_01.005 DEC & SOL source (COMPASS) 2375
NESC9819_01.006 MINMAX & HOROLOG subroutines 13
NESC9819_01.007 MMM source program (COMPASS) 277
NESC9819_01.008 MMV source program (COMPASS) 170
NESC9819_01.009 HCT test case input data 82
NESC9819_01.010 CHEMDAT printed output 2843
NESC9819_01.011 HCT printed output 4370
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17. CATEGORIES
  • U. Chemistry

Keywords: Lagrange equations, combustion kinetics, differential equations, hydrodynamics, thermal conduction, time dependence.